(2'S,3R,7'aS)-5-bromo-N-(5-chloro-2-methoxyphenyl)-2-oxo-1,1',2,2',5',6',7',7'a-octahydrospiro[indole-3,3'-pyrrolizine]-2'-carboxamide

• ChemBase编号: 216040
• 分子式: C22H21BrClN3O3
• 平均质量: 490.77744
• 单一同位素质量: 489.04548123
• SMILES: [C@]12([C@@H](C(=O)Nc3cc(ccc3OC)Cl)C[C@H]3N2CCC3)C(=O)Nc2c1cc(cc2)Br
• Canonical SMILES: COc1ccc(cc1NC(=O)[C@H]1C[C@H]2N([C@@]31C(=O)Nc1c3cc(Br)cc1)CCC2)Cl
• InChI: InChI=1S/C22H21BrClN3O3/c1-30-19-7-5-13(24)10-18(19)25-20(28)16-11-14-3-2-8-27(14)22(16)15-9-12(23)4-6-17(15)26-21(22)29/h4-7,9-10,14,16H,2-3,8,11H2,1H3,(H,25,28)(H,26,29)/t14-,16+,22-/m0/s1
• InChIKey: XAGINJXUFIXMMP-PGKMIFDNSA-N

名称和登记号

名称

• IUPAC标准名: (2'S,3R,7'aS)-5-bromo-N-(5-chloro-2-methoxyphenyl)-2-oxo-1,1',2,2',5',6',7',7'a-octahydrospiro[indole-3,3'-pyrrolizine]-2'-carboxamide
• IUPAC传统名: (2'S,3R,7'aS)-5-bromo-N-(5-chloro-2-methoxyphenyl)-2-oxo-1',2',5',6',7',7'a-hexahydro-1H-spiro[indole-3,3'-pyrrolizine]-2'-carboxamide

登记号

• PubChem SID: 164271950
• PubChem CID: 16406513

理论计算性质

• Acid pKa: 11.951075
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9007237
• LogD (pH = 7.4): 3.9758167
• Log P: 4.041038
• 摩尔折射率: 120.6208 cm^3
• 极化性: 45.444782 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds